1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea

C35H38N6O3 — CID 24876242

IUPAC1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
SMILESCCc1c(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ncn(Cc2ccccc2)c1=O
InChIInChI=1S/C35H38N6O3/c1-5-29-32(37-24-40(33(29)42)22-25-14-8-6-9-15-25)44-23-27-17-13-12-16-26(27)21-36-34(43)38-31-20-30(35(2,3)4)39-41(31)28-18-10-7-11-19-28/h6-20,24H,5,21-23H2,1-4H3,(H2,36,38,43)
InChIKeyYITFSWBGQUMUNO-UHFFFAOYSA-N
MW590.73 g/mol
LogP6.24
Rot. Bonds10

About 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea

1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea (PubChem CID 24876242) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
PubChem CID24876242
Molecular FormulaC35H38N6O3
Molecular Weight590.73 g/mol
Exact Mass590.30
IUPAC Name1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
SMILESCCc1c(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ncn(Cc2ccccc2)c1=O
InChIInChI=1S/C35H38N6O3/c1-5-29-32(37-24-40(33(29)42)22-25-14-8-6-9-15-25)44-23-27-17-13-12-16-26(27)21-36-34(43)38-31-20-30(35(2,3)4)39-41(31)28-18-10-7-11-19-28/h6-20,24H,5,21-23H2,1-4H3,(H2,36,38,43)
InChIKeyYITFSWBGQUMUNO-UHFFFAOYSA-N
XLogP6.24
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea
CID 24876324
1-[[2-[(1-benzyl-3-bromo-6-methyl-2-oxo-4-pyridinyl)oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
CID 24876064
1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea
CID 24875693
1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea
CID 59151897
1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea
CID 24875781
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151983
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea
CID 141473151
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-chloro-2,2-dimethylpropanamide
CID 42730449
methyl 3-[3-tert-butyl-5-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methylcarbamoylamino]pyrazol-1-yl]benzoate
CID 59151912
1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151981
N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide
CID 46087859
2-methoxyethyl 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
CID 69077119

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea (CID 24876242) is 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea is CCc1c(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ncn(Cc2ccccc2)c1=O.
What is the InChIKey of 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is YITFSWBGQUMUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-5-29-32(37-24-40(33(29)42)22-25-14-8-6-9-15-25)44-23-27-17-13-12-16-26(27)21-36-34(43)38-31-20-30(35(2,3)4)39-41(31)28-18-10-7-11-19-28/h6-20,24H,5,21-23H2,1-4H3,(H2,36,38,43).
What are the key properties of 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 590.73 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1-benzyl-5-ethyl-6-oxopyrimidin-4-yl)oxymethyl]phenyl]methyl]-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 24876242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).